pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate

C34H30O22S2 — CID 139921391

IUPACpentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)OC)c(C(=O)SSC(=O)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c2C(=O)OC)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C34H30O22S2/c1-47-23(35)11-13(25(37)49-3)17(29(41)53-7)21(18(30(42)54-8)14(11)26(38)50-4)33(45)57-58-34(46)22-19(31(43)55-9)15(27(39)51-5)12(24(36)48-2)16(28(40)52-6)20(22)32(44)56-10/h1-10H3
InChIKeyYWORKOCGNSBEAO-UHFFFAOYSA-N
MW854.73 g/mol
LogP1.91
Rot. Bonds12

About pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate

pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate (PubChem CID 139921391) has the molecular formula C34H30O22S2 and a molecular weight of 854.73 g/mol. Its IUPAC name is pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate
PubChem CID139921391
Molecular FormulaC34H30O22S2
Molecular Weight854.73 g/mol
Exact Mass854.07
IUPAC Namepentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)OC)c(C(=O)SSC(=O)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c2C(=O)OC)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C34H30O22S2/c1-47-23(35)11-13(25(37)49-3)17(29(41)53-7)21(18(30(42)54-8)14(11)26(38)50-4)33(45)57-58-34(46)22-19(31(43)55-9)15(27(39)51-5)12(24(36)48-2)16(28(40)52-6)20(22)32(44)56-10/h1-10H3
InChIKeyYWORKOCGNSBEAO-UHFFFAOYSA-N
XLogP1.91
TPSA297.14 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.73
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
dimethyl 2,4,6-trimethyl-1-oxidopyridin-1-ium-3,5-dicarboxylate
CID 15448288
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883

Frequently Asked Questions

What is the IUPAC name of pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate?
The IUPAC name of pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate (CID 139921391) is pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate.
What is the SMILES notation for pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate?
The canonical SMILES for pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate is COC(=O)c1c(C(=O)OC)c(C(=O)OC)c(C(=O)SSC(=O)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c2C(=O)OC)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate?
The InChIKey is YWORKOCGNSBEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O22S2/c1-47-23(35)11-13(25(37)49-3)17(29(41)53-7)21(18(30(42)54-8)14(11)26(38)50-4)33(45)57-58-34(46)22-19(31(43)55-9)15(27(39)51-5)12(24(36)48-2)16(28(40)52-6)20(22)32(44)56-10/h1-10H3.
What are the key properties of pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate?
pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate has a molecular weight of 854.73 g/mol, XLogP of 1.91, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl 6-[[2,3,4,5,6-pentakis(methoxycarbonyl)benzoyl]disulfanyl]carbonylbenzene-1,2,3,4,5-pentacarboxylate is sourced from PubChem (CID 139921391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).